Acta Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY
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Acta Cryst.
(2014).
D
70
,
1233-1247
https://doi.org/10.1107/S1399004714002260
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Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program
DivCon
into the
PHENIX
refinement package
O. Y. Borbulevych
,
J. A. Plumley
,
R. I. Martin
,
K. M. Merz Jr
and
L. M. Westerhoff
Semiempirical quantum-chemical X-ray macromolecular refinement using the program
DivCon
integrated with
PHENIX
is described.
Keywords:
X-ray crystallography
;
quantum-mechanics refinement
;
regional refinement
;
stereochemical restraints
;
ligand strain
;
high-throughput crystallography
.
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